6-tert-butyl-N-(1-methoxybutan-2-yl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 663972
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c12nc(nc(c1cnn2C)NC(COC)CC)C(C)(C)C
• Canonical SMILES: COCC(Nc1nc(nc2c1cnn2C)C(C)(C)C)CC
• InChI: InChI=1S/C15H25N5O/c1-7-10(9-21-6)17-12-11-8-16-20(5)13(11)19-14(18-12)15(2,3)4/h8,10H,7,9H2,1-6H3,(H,17,18,19)
• InChIKey: NBKJSWGBPIUVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-(1-methoxybutan-2-yl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-(1-methoxybutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N-[1-(methoxymethyl)propyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.124037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0897257
• LogD (pH = 7.4): 3.0898173
• Log P: 3.0898185
• 摩尔折射率: 96.7264 cm^3
• 极化性: 32.27655 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.04
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6